Molecular Dynamics Simulation of Nanocomposites using BIOVIA Materials Studio, Lammps and Gromacs
- 1st Edition - August 10, 2019
- Editor: Sumit Sharma
- Language: English
- Paperback ISBN:9 7 8 - 0 - 1 2 - 8 1 6 9 5 4 - 4
- eBook ISBN:9 7 8 - 0 - 1 2 - 8 1 6 9 5 5 - 1
Molecular Dynamics Simulation of Nanocomposites using BIOVIA Materials Studio, Lammps and Gromacs presents the three major software packages used for the molecular dynamics… Read more
Molecular Dynamics Simulation of Nanocomposites using BIOVIA Materials Studio, Lammps and Gromacs presents the three major software packages used for the molecular dynamics simulation of nanocomposites. The book explains, in detail, how to use each of these packages, also providing real-world examples that show when each should be used. The latter two of these are open-source codes which can be used for modeling at no cost. Several case studies how each software package is used to predict various properties of nanocomposites, including metal-matrix, polymer-matrix and ceramic-matrix based nanocomposites. Properties explored include mechanical, thermal, optical and electrical properties.
This is the first book that explores methodologies for using Materials Studio, Lammps and Gromacs in the same place. It will be beneficial for students, researchers and scientists working in the field of molecular dynamics simulation.
- Gives a detailed explanation of basic commands and modules of Materials Studio, Lammps and Gromacs
- Shows how Materials Studio, Lammps and Gromacs predict mechanical, thermal, electrical and optical properties of nanocomposites
- Uses case studies to show which software should be used to solve a variety of nanoscale modeling problems
Materials scientists and mechanical engineers interested in nanoscale computational modelling
1. Introduction to Molecular Dynamics
Sumit Sharma, Pramod Kumar and Rakesh Chandra
2. Overview of Biovia Materials Studio, LAMMPS and GROMACS
2.1. Overview of Biovia Materials Studio
Sumit Sharma, S.P. Singh and Raja Sekhar Dondapati
2.2. Overview of LAMMPS
S.P. Singh
2.3. Overview of GROMACS
Raja Sekhar Dondapati
3. Molecular Dynamics Simulation of Metal-Matrix Composites Using Biovia Materials Studio, LAMMPS and GROMACS
3.1 Prediction of Mechanical Properties of Graphene/Silicon Carbide Reinforced Aluminium Composites Using Biovia Materials Studio
Sumit Sharma, Pramod Kumar and Rakesh Chandra
3.2 Prediction of Mechanical Properties of Graphene/Copper Nanolayered Composites Using LAMMPS
Amit Bansal, Prince Setia and Raj Chawla
3.3 Molecular Dynamics Simulation of Lithium Metal/Polymer Electrolyte Interfacial Properties Using Gromacs
Raj Chawla, Amit Bansal and Prince Setia
4. Molecular Dynamics Simulation of Polymer-Matrix Composites Using Biovia Materials Studio, LAMMPS and GROMACS
4.1. Molecular Dynamics Simulation of Carbon Nanotubes and Polymer/Carbon Nanotube Composites
Pramod Kumar, Sumit Sharma and Rakesh Chandra
4.2. Molecular Dynamics Simulation of Functionalized SWCNT/Polymer Composites Using Lammps
Sumit Sharma, Amit Bansal and Prince Setia
4.3. Prediction of Tribological Properties of Carbon Nanotube Reinforced Natural Rubber Composites Using GROMACS
Raj Chawla, Sumit Sharma and Manish Dhawan
5. Molecular Dynamics Simulation of Ceramic-Matrix Composites Using Biovia Materials Studio, LAMMPS and GROMACS
5.1. Molecular Dynamics Simulation of Carbon Nanotube Reinforced Silicon Carbide Composites Using Biovia Materials Studio
Sumit Sharma, Pramod Kumar and Rakesh Chandra
5.2. Molecular Dynamics Simulation of Al/Al2O3 Metal-Ceramic Composite Using LAMMPS
Amit Bansal, Prince Setia and Sumit Sharma
5.3. Molecular Dynamics Simulation of Co-axial Boron Nitride/Carbon Nanotubes Using GROMACS
Sumit Sharma
6. Scripting in Molecular Dynamics
Sumit Sharma, Pramod Kumar and Rakesh Chandra
7.Applications of BIOVIA Materials Studio, LAMMPS and GROMACS in Various Fields of Science and EngineeringSumit Sharma, Pramod Kumar and Rakesh Chandra
- Edition: 1
- Published: August 10, 2019
- Language: English
SS
Sumit Sharma
Dr Sumit Sharma is Assistant Professor in the Department of Mechanical Engineering at Dr BR Ambedkar National Institute of Technology Jalandhar, India. Before joining this institute, he worked as an Assistant Professor in the School of Mechanical Engineering in Lovely Professional University, India. Dr Sharma’s interests are related to both theoretical and experimental aspects of mechanics and dynamics of nanomaterials and structures.
Affiliations and expertise
Assistant Professor, Dr. B R Ambedkar National Institute of Technology Jalandhar, IndiaRead Molecular Dynamics Simulation of Nanocomposites using BIOVIA Materials Studio, Lammps and Gromacs on ScienceDirect